MMsINC Database Search


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MMsINC code: MMs02808719

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(C(C(=O)NC1CCCCCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H27NO2/c1-14-10-12-17(13-11-14)21-15(2)18(20)19-16-8-6-4-3-5-7-9-16/h10-13,15-16H,3-9H2,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.083 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -4.91054	SlogP: 3.99142	Reactive groups: 0

Topological Properties
Globularity: 0.0787914	Sterimol/B1: 3.29184	Sterimol/B2: 3.7938	Sterimol/B3: 4.43487
Sterimol/B4: 4.81443	Sterimol/L: 17.2165

Surface and Volume Properties
Accessible surface: 568.301	Positive charged surface: 381.494	Negative charged surface: 186.807	Volume: 308.625
Hydrophobic surface: 508.174	Hydrophilic surface: 60.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.